Molecule card · MolClass #47357
4250934
4250934: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4250934Mitochondrial Fusion · compound_name
- MolClass ID
- 47357
- InChIKey
- TWKJIQSSWLKBRO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)N(CN2CCCC2(=O))C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C16H17N3O3/c1-12-10-14(17-22-12)19(11-18-9-5-8-15(18)20)16(21)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3
- Stored Murcko scaffold
- n1occc1N([CH]c2ccccc2)CN3[CH]CCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 4247378#47234
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.175
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4250934